1-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 384178
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(CC(CN(Cc2ccc(C(=O)C)cc2)CC)CC1)C
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)C)CC1CCN(C1)C
• InChI: InChI=1S/C17H26N2O/c1-4-19(13-16-9-10-18(3)11-16)12-15-5-7-17(8-6-15)14(2)20/h5-8,16H,4,9-13H2,1-3H3
• InChIKey: QTEHUXFSJCASEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]ethanone
• 别名: 1-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1118417
• LogD (pH = 7.4): -0.5067126
• Log P: 1.913493
• 摩尔折射率: 85.3214 cm^3
• 极化性: 32.986404 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.81
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6